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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0251 |
0.5869 |
0.0000 |
|
0.0723 |
0.5824 |
0.0251 |
| H2 |
-0.7549 |
1.2509 |
0.0000 |
|
0.1541 |
1.2413 |
-0.7549 |
| C3 |
0.0251 |
-0.2275 |
1.2305 |
|
1.1931 |
-0.3774 |
0.0251 |
| C4 |
0.0251 |
-0.2275 |
-1.2305 |
|
-1.2492 |
-0.0742 |
0.0251 |
| H5 |
-0.8125 |
-0.9483 |
1.3041 |
|
1.1773 |
-1.1017 |
-0.8125 |
| H6 |
-0.8125 |
-0.9483 |
-1.3041 |
|
-1.4110 |
-0.7804 |
-0.8125 |
| H7 |
0.9590 |
-0.7996 |
1.2742 |
|
1.1660 |
-0.9505 |
0.9590 |
| H8 |
0.9590 |
-0.7996 |
-1.2742 |
|
-1.3630 |
-0.6365 |
0.9590 |
| H9 |
-0.0079 |
0.4337 |
2.1022 |
|
2.1396 |
0.1713 |
-0.0079 |
| H10 |
-0.0079 |
0.4337 |
-2.1022 |
|
-2.0327 |
0.6894 |
-0.0079 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0244 |
1.4756 |
1.4756 |
2.1815 |
2.1815 |
2.1019 |
2.1019 |
2.1080 |
2.1080 |
| H2 |
1.0244 |
| 2.0757 |
2.0757 |
2.5574 |
2.5574 |
2.9607 |
2.9607 |
2.3759 |
2.3759 |
| C3 |
1.4756 |
2.0757 |
| 2.4611 |
1.1075 |
2.7650 |
1.0960 |
2.7337 |
1.0946 |
3.3979 |
| C4 |
1.4756 |
2.0757 |
2.4611 |
| 2.7650 |
1.1075 |
2.7337 |
1.0960 |
3.3979 |
1.0946 |
| H5 |
2.1815 |
2.5574 |
1.1075 |
2.7650 |
| 2.6082 |
1.7780 |
3.1318 |
1.7872 |
3.7630 |
| H6 |
2.1815 |
2.5574 |
2.7650 |
1.1075 |
2.6082 |
| 3.1318 |
1.7780 |
3.7630 |
1.7872 |
| H7 |
2.1019 |
2.9607 |
1.0960 |
2.7337 |
1.7780 |
3.1318 |
| 2.5484 |
1.7724 |
3.7224 |
| H8 |
2.1019 |
2.9607 |
2.7337 |
1.0960 |
3.1318 |
1.7780 |
2.5484 |
| 3.7224 |
1.7724 |
| H9 |
2.1080 |
2.3759 |
1.0946 |
3.3979 |
1.7872 |
3.7630 |
1.7724 |
3.7224 |
| 4.2044 |
| H10 |
2.1080 |
2.3759 |
3.3979 |
1.0946 |
3.7630 |
1.7872 |
3.7224 |
1.7724 |
4.2044 |
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Maximum atom distance is 4.2044Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
113.005 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.491 |
|
N1 |
C3 |
H7 |
108.741 |
|
N1 |
C3 |
H9 |
109.311 |
|
N1 |
C4 |
H6 |
114.491 |
|
N1 |
C4 |
H8 |
108.741 |
|
N1 |
C4 |
H10 |
109.311 |
|
H2 |
N1 |
C3 |
110.962 |
|
H2 |
N1 |
C4 |
110.962 |
|
H5 |
C3 |
H7 |
107.587 |
|
H5 |
C3 |
H9 |
108.506 |
|
H6 |
C4 |
H8 |
107.587 |
|
H6 |
C4 |
H10 |
108.506 |
|
H7 |
C3 |
H9 |
108.014 |
|
H8 |
C4 |
H10 |
108.014 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.